Molecular dynamics simulations of growth and properties of FeCl2–NaCl-nanoparticles in supercritical water
文献情報
Norbert Lümmen, Bjørn Kvamme
Nanoparticle formation in supercritical water containing Fe2+, Na+, and Cl− ions at different state points between temperatures of 798 K and 873 K and system densities of 0.24 g cm−3 and 0.14 g cm−3 has been studied by molecular dynamics simulations. A fixed amount of FeCl2 and different amounts of NaCl content have been used to study the effect of system composition on particle growth and the time development of particle composition from single ions dissolved in aqueous solutions. Certain stable cluster sizes are observed during the particle growth. The salt particle structure at the end of the simulation runs is described by means of radial distribution functions. We find that clusters with disordered crystal structure form during the very fast formation and growth process. As the clusters grow very fast, the growth proceeds via non-equilibrium cluster structures.
関連文献
A thermodynamic model to predict electron mobility in superfluid helium
Frédéric Aitken, Ferdinand Volino, Luis Guillermo Mendoza-Luna, Klaus von Haeften, Jussi Eloranta
DOI: 10.1039/C7CP03067C
Intrinsic ferromagnetism and quantum anomalous Hall effect in a CoBr2 monolayer
DOI: 10.1039/C7CP02158E
Editorial of the PCCP themed issue on “Physical Chemistry for Life Sciences”
Christoph van Wüllen, Kirsten Schwing, Christoph Riehn, Markus Gerhards
DOI: 10.1039/C7CP90069D
Path integral-GC-AdResS simulation of a large hydrophobic solute in water: a tool to investigate the interplay between local microscopic structures and quantum delocalization of atoms in space
Animesh Agarwal, Cecilia Clementi, Luigi Delle Site
DOI: 10.1039/C7CP01629H
Understanding nanoparticle porosity via nanoimpacts and XPS: electro-oxidation of platinum nanoparticle aggregates
Xue Jiao, Eden E. L. Tanner, Stanislav V. Sokolov, Robert G. Palgrave, Neil P. Young, Richard G. Compton
DOI: 10.1039/C7CP01737E
Charge transfer quantification in a SnOx/CuPc semiconductor heterostructure: investigation of buried interface energy structure by photoelectron spectroscopies
Lucyna Grządziel, Adnan Sarfraz
DOI: 10.1039/C7CP01688C
Back-exchange: a novel approach to quantifying oxygen diffusion and surface exchange in ambient atmospheres
Samuel J. Cooper, Mathew Niania, Franca Hoffmann, John A. Kilner
DOI: 10.1039/C7CP01317E
Photoinduced excitation and charge transfer processes of organic dyes with siloxane anchoring groups: a combined spectroscopic and computational study
Elena Castellucci, Laura Bussotti, Lorenzo Zani, Gianna Reginato
DOI: 10.1039/C7CP01956D
Modulation of the electronic and mechanical properties of phagraphene via hydrogenation and fluorination
Houyang Chen
DOI: 10.1039/C6CP08621G
Thermal mismatch strain induced disorder of Y2Mo3O12 and its effect on thermal expansion of Y2Mo3O12/Al composites
Chang Zhou, Qiang Zhang, Saiyue Liu, Bingcheng Luo, Eongyu Yi, Enke Tian, Guowu Li, Longtu Li, Gaohui Wu
DOI: 10.1039/C7CP00676D
こちらもおすすめ
2-メトキシ-4-(メチルスルフィニル)アミンの主な用途は何ですか?
2-メトキシ-4-(メチルスルフィニル)アミンは、主に医薬品および農薬の製造に使用されます。また、合成化学の一部として研究用材料としても利用されます。
4,6-二氯-N-甲基ピラミジンアミンの代替品はありますか?
代替品としては、4,6-二クロロピラミジンアミンや他のピラミジン系化合物が考えられます。ただし、目的と用途によって最適な代替品は異なります。
6-氯-4-甲基-1H-吲哚を含む廃棄物はどのように処理すべきですか?
6-氯-4-甲基-1H-吲哚の廃棄物は、適切な容器に収集し、密閉して保管します。温度は常温、湿度は低く、直射日光を避けて保管することを推奨します。廃棄処理は専門...
2-フローユロ-4-(トリフルオロメチル)ベンゾイドについて「に適用される法規ガイドラインは何ですか」
2-フローユロ-4-(トリフルオロメチル)ベンゾイドのCAS番号は207974-08-1です。この化合物はGHS分類で毒性物質と有害な反応物質として分類されます...
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸はどのように保存すればよいですか?
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸は、室温で暗所に保管し、乾燥した環境で保存することを推奨します。容器は密閉性の...
イソデスロラタドリンの代替品はありますか?
イソデスロラタドリンの代替品としては、デスロラタドリンや他の抗ヒスタミン薬が挙げられます。具体的には、デスロラタドリン、ラセカミド、フェルタドリンなどが、症状や...
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐はどのように合成されますか?
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐の一般的な合成方法は、メタノール中で5-メトキシ-1,2,3,4-四ヒュドロイソキシンを塩酸で塩化します。この反応で...
4-アミノ-5-メトキシ-2-トルエンサルホニック酸についての法規ガイドラインは何ですか?
CAS番号6471-78-9の4-アミノ-5-メトキシ-2-トルエンサルホニック酸は、GHS分類では corrosive(腐食性)と識別されます。EUのREAC...
甲基孕酮を取り扱う際の実験室安全事項は何ですか?
甲基孕酮の取り扱いは、PPE(個人保護具)の使用が必要な重要な安全事項を伴います。防塵マスク、ゴーグル、手袋を着用することが推奨されます。ドラフトチャンバーを使...
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![N-[(Benzyloxy)carbonyl]serine structure N-[(Benzyloxy)carbonyl]serine structure](https://static.chemtradehub.com/structs/276/2768-56-1-77f7.webp)



![5-Acetyl-2,3-dihydrobenzo[b]furan structure 5-Acetyl-2,3-dihydrobenzo[b]furan structure](https://static.chemtradehub.com/structs/908/90843-31-5-eea4.webp)